(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid

C24H20F7NO4 — CID 87676452

IUPAC(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
SMILESC[C@@H](O[C@H]1CN2C(=O)C(C(=O)O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F7NO4/c1-11(13-6-14(23(26,27)28)8-15(7-13)24(29,30)31)36-19-10-32-18(9-17(21(32)33)22(34)35)20(19)12-2-4-16(25)5-3-12/h2-8,11,17-20H,9-10H2,1H3,(H,34,35)/t11-,17?,18?,19+,20+/m1/s1
InChIKeyCPZSOZMICLAQBK-OLHPQIPLSA-N
MW519.41 g/mol
LogP5.41
Rot. Bonds5

About (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid

(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid (PubChem CID 87676452) has the molecular formula C24H20F7NO4 and a molecular weight of 519.41 g/mol. Its IUPAC name is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
PubChem CID87676452
Molecular FormulaC24H20F7NO4
Molecular Weight519.41 g/mol
Exact Mass519.13
IUPAC Name(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid
SMILESC[C@@H](O[C@H]1CN2C(=O)C(C(=O)O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F7NO4/c1-11(13-6-14(23(26,27)28)8-15(7-13)24(29,30)31)36-19-10-32-18(9-17(21(32)33)22(34)35)20(19)12-2-4-16(25)5-3-12/h2-8,11,17-20H,9-10H2,1H3,(H,34,35)/t11-,17?,18?,19+,20+/m1/s1
InChIKeyCPZSOZMICLAQBK-OLHPQIPLSA-N
XLogP5.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
The IUPAC name of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid (CID 87676452) is (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
The canonical SMILES for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid is C[C@@H](O[C@H]1CN2C(=O)C(C(=O)O)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
The InChIKey is CPZSOZMICLAQBK-OLHPQIPLSA-N. The full InChI is InChI=1S/C24H20F7NO4/c1-11(13-6-14(23(26,27)28)8-15(7-13)24(29,30)31)36-19-10-32-18(9-17(21(32)33)22(34)35)20(19)12-2-4-16(25)5-3-12/h2-8,11,17-20H,9-10H2,1H3,(H,34,35)/t11-,17?,18?,19+,20+/m1/s1.
What are the key properties of (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid?
(6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid has a molecular weight of 519.41 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-2-carboxylic acid is sourced from PubChem (CID 87676452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).